First-principles study of the neutral molecular metal Ni(tmdt)2.

Rovira i Virgili, Carme; Novoa Vide, Juan J.; Mozos Liz, José Luis de los; Ordejón, Pablo; Canadell, Enric

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10818

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DC Field	Value	Language
dc.contributor.author	Rovira i Virgili, Carme	cat
dc.contributor.author	Novoa Vide, Juan J.	cat
dc.contributor.author	Mozos Liz, José Luis de los	cat
dc.contributor.author	Ordejón, Pablo	cat
dc.contributor.author	Canadell, Enric, 1950-	cat
dc.date.accessioned	2010-01-22T12:33:19Z	-
dc.date.available	2010-01-22T12:33:19Z	-
dc.date.issued	2002	cat
dc.identifier.issn	0163-1829	cat
dc.identifier.uri	https://hdl.handle.net/2445/10818	-
dc.description.abstract	The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of molecular conductors of this type. The origin of the band overlap leading to the metallic character and the associated Fermi surfaces has been studied.	eng
dc.format.extent	4 p.	cat
dc.format.mimetype	application/pdf	eng
dc.language.iso	eng	eng
dc.publisher	The American Physical Society	eng
dc.relation.isformatof	Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.65.081104	cat
dc.relation.ispartof	Physical Review B, 2002, vol. 65, núm. 8, p. 081104-1-081104-4	eng
dc.relation.uri	http://dx.doi.org/10.1103/PhysRevB.65.081104	-
dc.rights	(c) The American Physical Society, 2002	eng
dc.source	Articles publicats en revistes (Ciència dels Materials i Química Física)	-
dc.subject.classification	Estructura electrònica	cat
dc.subject.classification	Teoria del funcional de densitat	cat
dc.subject.classification	Semiconductors	cat
dc.subject.other	Electronic structure	eng
dc.subject.other	Density functional theory	eng
dc.subject.other	Semiconductors	eng
dc.title	First-principles study of the neutral molecular metal Ni(tmdt)2.	eng
dc.type	info:eu-repo/semantics/article	eng
dc.type	info:eu-repo/semantics/publishedVersion	-
dc.identifier.idgrec	517098	cat
dc.rights.accessRights	info:eu-repo/semantics/openAccess	-
Appears in Collections:	Articles publicats en revistes (Ciència dels Materials i Química Física)

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